6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine

C9H12ClN5 — CID 90175549

IUPAC6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine
SMILESC=C/C=C(\C)CNc1nc(N)nc(Cl)n1
InChIInChI=1S/C9H12ClN5/c1-3-4-6(2)5-12-9-14-7(10)13-8(11)15-9/h3-4H,1,5H2,2H3,(H3,11,12,13,14,15)/b6-4+
InChIKeyVTCHJYMZHOTOLR-GQCTYLIASA-N
MW225.68 g/mol
LogP1.65
Rot. Bonds4

About 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine

6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine (PubChem CID 90175549) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine
PubChem CID90175549
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine
SMILESC=C/C=C(\C)CNc1nc(N)nc(Cl)n1
InChIInChI=1S/C9H12ClN5/c1-3-4-6(2)5-12-9-14-7(10)13-8(11)15-9/h3-4H,1,5H2,2H3,(H3,11,12,13,14,15)/b6-4+
InChIKeyVTCHJYMZHOTOLR-GQCTYLIASA-N
XLogP1.65
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine (CID 90175549) is 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine is C=C/C=C(\C)CNc1nc(N)nc(Cl)n1.
What is the InChIKey of 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VTCHJYMZHOTOLR-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12ClN5/c1-3-4-6(2)5-12-9-14-7(10)13-8(11)15-9/h3-4H,1,5H2,2H3,(H3,11,12,13,14,15)/b6-4+.
What are the key properties of 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 225.68 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(2E)-2-methylpenta-2,4-dienyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90175549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).